2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C21H18FN3O3 — CID 42518941

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)20-15-12-25(8-7-17(15)23-24-20)21(26)13-5-6-18-19(11-13)28-10-9-27-18/h1-6,11H,7-10,12H2,(H,23,24)
InChIKeyYWTYKWJVDBQVEK-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.19
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 42518941) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID42518941
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)20-15-12-25(8-7-17(15)23-24-20)21(26)13-5-6-18-19(11-13)28-10-9-27-18/h1-6,11H,7-10,12H2,(H,23,24)
InChIKeyYWTYKWJVDBQVEK-UHFFFAOYSA-N
XLogP3.19
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 8031310
(3,4-dimethoxyphenyl)[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)piperidin-3-yl]methanone
CID 16187857
(4-fluorophenyl)[3-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 17582182
(3,4-dimethoxyphenyl)[3-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 17584794
3,4-diethoxy-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-4-yl}benzamide
CID 75528469
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](4,5,6,7-tetrahydro-2H-indazol-3-yl)methanone
CID 7693900
US11597728, Example 444
CID 157779321
3,4-diethoxy-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}benzamide
CID 91887855
[3-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](phenyl)methanone
CID 17582169
4-(1-acetylpiperidin-4-yl)oxy-3-methoxy-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
CID 26402188
2-(1,3-Benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 42596817
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-[5-(4-methoxybenzyl)-1H-pyrazol-3-yl]piperidine
CID 44588509

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 42518941) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is YWTYKWJVDBQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)20-15-12-25(8-7-17(15)23-24-20)21(26)13-5-6-18-19(11-13)28-10-9-27-18/h1-6,11H,7-10,12H2,(H,23,24).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 379.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 42518941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).